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In this paper, simulations of hydrogen-air detonations are performed in the continuum regime using Direct Simulation Monte Carlo (DSMC). Continuum codes assuming thermal equilibrium or even with a multi-temperature approach may be inadequate for simulating conditions with strong thermal and chemical non-equilibrium, and hence DSMC is utilized here. There are two aspects of this study: (1) One-dimensional (1-D) detonation waves are simulated in the continuum regime, under near-equilibrium conditions using the established TCE model and (2) a novel Effective Temperature (T \(_{eff}\) ) formulation accounting for vibrational non-equilibrium, based on the equipartition principle, is tested in DSMC. For detonation analysis, a preheated case at Mach number M = 3.0, with reactants at an initial temperature of 900 K and initial pressure of 0.3 atm is simulated. The results are compared with the Zel’dovich-von Neumann-Döring (ZND) solution obtained from the Shock and Detonation (SDT) toolbox. It is found that DSMC results in a robust and steady detonation structure and shows excellent agreement with the ZND solution. For conditions with non-equilibrium effects, reaction rates specific to individual ro-vibrational states need to be incorporated. To this effect, the use of T \(_{eff}\) within the TCE model results in good agreement of state-specific reaction rates with those obtained from the Quasi-Classical Trajectory (QCT) calculations.

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An Effective Temperature Formulation for Predicting State-Specific Reaction Rates and Simulating One-Dimensional Hydrogen-Air Detonations in DSMC

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  • 出版模式：

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  • 发表日期：

    2026年

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  • Shrey Trivedi,
  • Ahren W. Jasper,
  • John K. Harvey,
  • Jacqueline H. Chen

摘要

In this paper, simulations of hydrogen-air detonations are performed in the continuum regime using Direct Simulation Monte Carlo (DSMC). Continuum codes assuming thermal equilibrium or even with a multi-temperature approach may be inadequate for simulating conditions with strong thermal and chemical non-equilibrium, and hence DSMC is utilized here. There are two aspects of this study: (1) One-dimensional (1-D) detonation waves are simulated in the continuum regime, under near-equilibrium conditions using the established TCE model and (2) a novel Effective Temperature (T \(_{eff}\) ) formulation accounting for vibrational non-equilibrium, based on the equipartition principle, is tested in DSMC. For detonation analysis, a preheated case at Mach number M = 3.0, with reactants at an initial temperature of 900 K and initial pressure of 0.3 atm is simulated. The results are compared with the Zel’dovich-von Neumann-Döring (ZND) solution obtained from the Shock and Detonation (SDT) toolbox. It is found that DSMC results in a robust and steady detonation structure and shows excellent agreement with the ZND solution. For conditions with non-equilibrium effects, reaction rates specific to individual ro-vibrational states need to be incorporated. To this effect, the use of T \(_{eff}\) within the TCE model results in good agreement of state-specific reaction rates with those obtained from the Quasi-Classical Trajectory (QCT) calculations.